CAS号:38451-63-7-细辛酮 - 3,3,5,8,10,10-Hexamethoxy-7,11-bis(prop-2-enyl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione-科华智慧

1. 主信息

英文名:	3,3,5,8,10,10-Hexamethoxy-7,11-bis(prop-2-enyl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione
中文名:	细辛酮
CAS编号:	38451-63-7
化学分子式：	C₂₄H₃₂O₈
化学分子量：	448.5 g/mol
SMILES：	COC1=CC2(C(C3C(=CC2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C
来源：	合成化合物
结构类型：	-
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	960	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

-1 -2 -3 64 66 0 1 0 0 0 0 0999 V2000 0.7660 -1.7101 -2.6258 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 0.1602 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -1.3917 1.8473 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7151 -0.3427 1.5677 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 1.4038 2.1964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7090 -2.3125 -0.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 0.9133 -2.1559 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5603 2.4296 0.0071 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5669 -1.1341 -0.6046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4044 -0.3220 0.7553 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9473 0.4873 0.7287 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7679 -0.9653 -1.4282 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1318 -0.5341 0.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6478 0.5111 1.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 1.2755 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9551 -1.3841 -0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0071 0.5129 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8470 -2.6207 -0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7164 -0.6388 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2305 1.2469 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 0.4583 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 2.7540 -0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1795 -2.7828 0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7743 -1.2669 -3.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6502 3.1603 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4700 -0.7334 0.5817 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -0.6708 3.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8624 0.4089 1.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2163 0.7330 3.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3525 -3.3272 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 1.8137 -3.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 3.8685 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2838 -1.0681 1.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 1.1712 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 0.9765 -2.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0525 -3.0444 0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -3.2127 -1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9004 -1.2003 -2.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7955 3.1922 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 3.1772 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0726 -2.5182 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -2.1057 -4.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7190 -0.9871 -3.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3955 -0.4611 -4.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3079 2.8706 -1.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3692 -1.6370 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 -0.9825 -0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3495 -0.1935 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -0.0973 3.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4197 -0.0208 3.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -1.4064 3.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4413 -0.1954 2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5007 0.5599 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6672 1.3750 2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5369 1.3185 4.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -0.2853 3.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1813 0.7193 3.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3494 -3.4542 1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5111 -3.6494 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 2.1505 -3.7617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 1.3216 -3.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4222 2.6972 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 4.1362 0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5546 4.1889 1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 26 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 28 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 31 1 0 0 0 0 8 20 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 14 20 1 0 0 0 0 15 17 2 0 0 0 0 15 22 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 30 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 32 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0

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4. 国际命名与标识

4.1 IUPAC Name

3,3,5,8,10,10-hexamethoxy-7,11-bis(prop-2-enyl)tricyclo[6.2.2.02,7]dodeca-5,11-diene-4,9-dione

4.2 InChl

InChI=1S/C24H32O8/c1-9-11-15-13-22(28-4)20(26)23(29-5,30-6)17(15)18-21(22,12-10-2)14-16(27-3)19(25)24(18,31-7)32-8/h9-10,13-14,17-18H,1-2,11-12H2,3-8H3

4.3 InChlKey

XBKKBTPYPCCCKA-UHFFFAOYSA-N

4.4 Canonical SMILES

COC1=CC2(C(C3C(=CC2(C(=O)C3(OC)OC)OC)CC=C)C(C1=O)(OC)OC)CC=C

4.5 lsomeric SMILES

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 32 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 1.57055 0.99667 0 0
M  V30 2 O 0.785167 1.44999 0 0
M  V30 3 C -0.000112329 0.996493 0 0
M  V30 4 C -0.863157 1.49464 0 0
M  V30 5 C -1.72609 0.996299 0 0
M  V30 6 C -1.72598 -0.000194559 0 0
M  V30 7 C -2.58886 -0.498638 0 0
M  V30 8 C -3.45205 -0.000389129 0 0
M  V30 9 C -3.45216 0.996104 0 0
M  V30 10 C -2.58908 1.49455 0 0
M  V30 11 C -2.94144 0.884134 0 0
M  V30 12 O -4.73458 1.36442 0 0
M  V30 13 C -2.94136 0.111697 0 0
M  V30 14 O -5.66446 -0.61834 0 0
M  V30 15 C -6.19875 -0.158668 0 0
M  V30 16 O -2.26058 0.294206 0 0
M  V30 17 C -2.39171 0.986716 0 0
M  V30 18 O -2.58913 2.19936 0 0
M  V30 19 C -1.94582 2.48731 0 0
M  V30 20 C -4.31499 -0.498728 0 0
M  V30 21 C -4.81314 -1.36177 0 0
M  V30 22 C -5.80963 -1.36188 0 0
M  V30 23 C -0.862932 -0.498344 0 0
M  V30 24 C 0 -0 0 0
M  V30 25 O 0.785381 -0.453322 0 0
M  V30 26 O -0.409433 -1.28362 0 0
M  V30 27 C 0.497388 -1.28352 0 0
M  V30 28 O -1.31625 -1.28373 0 0
M  V30 29 C -0.862755 -2.069 0 0
M  V30 30 C -1.7262 1.99279 0 0
M  V30 31 C -0.863269 2.49114 0 0
M  V30 32 C -0.863382 3.48763 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 3
M  V30 3 1 3 24
M  V30 4 2 3 4
M  V30 5 1 4 5
M  V30 6 1 5 10
M  V30 7 1 5 6
M  V30 8 1 5 30
M  V30 9 1 6 7
M  V30 10 1 6 23
M  V30 11 1 7 13
M  V30 12 1 7 8
M  V30 13 2 8 9
M  V30 14 1 8 20
M  V30 15 1 9 10
M  V30 16 1 10 11
M  V30 17 1 10 18
M  V30 18 2 11 12
M  V30 19 1 11 13
M  V30 20 1 13 14
M  V30 21 1 13 16
M  V30 22 1 14 15
M  V30 23 1 16 17
M  V30 24 1 18 19
M  V30 25 1 20 21
M  V30 26 2 21 22
M  V30 27 1 23 24
M  V30 28 1 23 26
M  V30 29 1 23 28
M  V30 30 2 24 25
M  V30 31 1 26 27
M  V30 32 1 28 29
M  V30 33 1 30 31
M  V30 34 2 31 32
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型